HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=160",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=158",
"results": [
{
"id": "mp-1228559",
"created_at": "2022-09-04T14:43:14.267098Z",
"structure_string": "Al5 Ni41 B12\n1.0\n12.275359 -3.698161 0.000000\n12.275359 3.698161 0.000000\n11.161225 0.000000 6.307764\nAl Ni B\n5 41 12\ndirect\n0.625087 0.625087 0.625087 Al\n0.125020 0.125020 0.125020 Al\n0.874980 0.874980 0.874980 Al\n0.374913 0.374913 0.374913 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.838411 0.161589 Ni\n0.000000 0.337423 0.662577 Ni\n0.161589 0.838411 0.500000 Ni\n0.662577 0.337423 0.000000 Ni\n0.832264 0.167557 0.832264 Ni\n0.329932 0.669921 0.329932 Ni\n0.000000 0.662577 0.337423 Ni\n0.500000 0.161589 0.838411 Ni\n0.832264 0.832264 0.167557 Ni\n0.329932 0.329932 0.669921 Ni\n0.662577 0.000000 0.337423 Ni\n0.161589 0.500000 0.838411 Ni\n0.330079 0.670068 0.670068 Ni\n0.832443 0.167736 0.167736 Ni\n0.670068 0.670068 0.330079 Ni\n0.167736 0.167736 0.832443 Ni\n0.670068 0.330079 0.670068 Ni\n0.167736 0.832443 0.167736 Ni\n0.167557 0.832264 0.832264 Ni\n0.669921 0.329932 0.329932 Ni\n0.337423 0.662577 0.000000 Ni\n0.838411 0.161589 0.500000 Ni\n0.838411 0.500000 0.161589 Ni\n0.337423 0.000000 0.662577 Ni\n0.426360 0.955662 0.426360 Ni\n0.926548 0.455909 0.926548 Ni\n0.426360 0.426360 0.955662 Ni\n0.926548 0.926548 0.455909 Ni\n0.191048 0.191048 0.191048 Ni\n0.691315 0.691315 0.691315 Ni\n0.955662 0.426360 0.426360 Ni\n0.455909 0.926548 0.926548 Ni\n0.073452 0.544091 0.073452 Ni\n0.573640 0.044338 0.573640 Ni\n0.073452 0.073452 0.544091 Ni\n0.573640 0.573640 0.044338 Ni\n0.308685 0.308685 0.308685 Ni\n0.808952 0.808952 0.808952 Ni\n0.544091 0.073452 0.073452 Ni\n0.044338 0.573640 0.573640 Ni\n0.000000 0.000000 0.000000 Ni\n0.363001 0.910883 0.363001 B\n0.863321 0.409602 0.863321 B\n0.590398 0.136679 0.136679 B\n0.089117 0.636999 0.636999 B\n0.136679 0.136679 0.590398 B\n0.636999 0.636999 0.089117 B\n0.136679 0.590398 0.136679 B\n0.636999 0.089117 0.636999 B\n0.363001 0.363001 0.910883 B\n0.863321 0.863321 0.409602 B\n0.910883 0.363001 0.363001 B\n0.409602 0.863321 0.863321 B\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Al",
"Ni",
"B"
],
"chemical_system": "Al-B-Ni",
"density": 7.744774394606728,
"density_atomic": 0.1012750684148339,
"volume": 572.6977123572564,
"volume_molar": 5.9463210978368775,
"formula_full": "Al5 Ni41 B12",
"formula_reduced": "Al5Ni41B12",
"formula_anonymous": "A5B12C41",
"energy": -357.60769896,
"energy_per_atom": -6.165649982068965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.60769896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2066617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.292000Z",
"spacegroup": 166
},
{
"id": "mp-1380716",
"created_at": "2022-09-04T14:42:08.175823Z",
"structure_string": "Al10 Ni6 O24\n1.0\n2.892269 4.878151 0.000000\n-2.892269 4.878151 0.000000\n0.000000 0.355937 13.861157\nAl Ni O\n10 6 24\ndirect\n0.325202 0.325202 0.708890 Al\n0.666266 0.666266 0.047233 Al\n0.993889 0.993889 0.375346 Al\n0.660714 0.660714 0.661068 Al\n0.339286 0.339286 0.338932 Al\n0.838222 0.838222 0.841169 Al\n0.161778 0.161778 0.158831 Al\n0.333734 0.333734 0.952767 Al\n0.674798 0.674798 0.291110 Al\n0.006111 0.006111 0.624654 Al\n0.331299 0.832960 0.836199 Ni\n0.668701 0.167040 0.163801 Ni\n0.000000 0.500000 0.500000 Ni\n0.832960 0.331299 0.836199 Ni\n0.167040 0.668701 0.163801 Ni\n0.500000 0.000000 0.500000 Ni\n0.504996 0.504996 0.748276 O\n0.836339 0.836339 0.092611 O\n0.170465 0.170465 0.411068 O\n0.972993 0.516935 0.753525 O\n0.331817 0.839873 0.093071 O\n0.649304 0.157153 0.410299 O\n0.674664 0.674664 0.916948 O\n0.008721 0.008721 0.245155 O\n0.321935 0.321935 0.579533 O\n0.516935 0.972993 0.753525 O\n0.839873 0.331817 0.093071 O\n0.157153 0.649304 0.410299 O\n0.160127 0.668183 0.906929 O\n0.483065 0.027007 0.246475 O\n0.842847 0.350696 0.589701 O\n0.668183 0.160127 0.906929 O\n0.027007 0.483065 0.246475 O\n0.350696 0.842847 0.589701 O\n0.991279 0.991279 0.754845 O\n0.325336 0.325336 0.083052 O\n0.678065 0.678065 0.420467 O\n0.163661 0.163661 0.907389 O\n0.495004 0.495004 0.251724 O\n0.829535 0.829535 0.588932 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.270778104478049,
"density_atomic": 0.10226725306444642,
"volume": 391.13204668549116,
"volume_molar": 5.888630602217298,
"formula_full": "Al10 Ni6 O24",
"formula_reduced": "Al5(NiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -287.62365371,
"energy_per_atom": -7.1905913427499994,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.88965371,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3909328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.312000Z",
"spacegroup": 12
},
{
"id": "mp-1260352",
"created_at": "2022-09-04T14:40:04.407535Z",
"structure_string": "Al10 Ni6 O24\n1.0\n5.680744 0.000000 0.000000\n-2.837501 -4.940113 0.000000\n-0.430724 0.021594 -14.073370\nAl Ni O\n10 6 24\ndirect\n0.161139 0.828859 0.833783 Al\n0.500750 0.999469 0.999245 Al\n0.516914 0.008439 0.623265 Al\n0.660089 0.332371 0.833932 Al\n0.844444 0.672694 0.293537 Al\n0.998534 0.999442 0.499820 Al\n0.156442 0.327132 0.702231 Al\n0.833736 0.168750 0.167973 Al\n0.342491 0.672397 0.168421 Al\n0.483725 0.989483 0.377168 Al\n0.174098 0.327859 0.964738 Ni\n0.831525 0.664551 0.663207 Ni\n0.660768 0.829022 0.830145 Ni\n0.169171 0.334109 0.336419 Ni\n0.999018 0.499644 0.498896 Ni\n0.341666 0.168599 0.167042 Ni\n0.335288 0.698971 0.914625 O\n0.494870 0.997880 0.754409 O\n0.797726 0.159748 0.913675 O\n0.347837 0.146084 0.905512 O\n0.990054 0.503088 0.751423 O\n0.697757 0.355801 0.585273 O\n0.498631 0.486389 0.750572 O\n0.830537 0.666555 0.894094 O\n0.175407 0.856717 0.578669 O\n0.859140 0.681722 0.420178 O\n0.998707 0.980264 0.748169 O\n0.697707 0.846437 0.584856 O\n0.010956 0.020868 0.248300 O\n0.302023 0.152853 0.415132 O\n0.825930 0.144700 0.421432 O\n0.150399 0.352744 0.101656 O\n0.142630 0.320785 0.576719 O\n0.500429 0.505609 0.246792 O\n0.012107 0.494435 0.249581 O\n0.301690 0.642954 0.415162 O\n0.644692 0.859910 0.092629 O\n0.212479 0.860143 0.090552 O\n0.516000 0.990162 0.250183 O\n0.643015 0.291480 0.089617 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Ni",
"O"
],
"chemical_system": "Al-Ni-O",
"density": 4.229511408581425,
"density_atomic": 0.10127908848901025,
"volume": 394.94826224014037,
"volume_molar": 5.946085070318795,
"formula_full": "Al10 Ni6 O24",
"formula_reduced": "Al5(NiO4)3",
"formula_anonymous": "A3B5C12",
"energy": -286.21805444,
"energy_per_atom": -7.155451361,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.48405444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.3419336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.056000Z",
"spacegroup": 1
},
{
"id": "mp-1228138",
"created_at": "2022-09-04T14:40:05.388487Z",
"structure_string": "Al5 O8\n1.0\n0.000000 3.994806 3.994806\n3.994806 0.000000 3.994806\n3.994806 3.994806 0.000000\nAl O\n5 8\ndirect\n0.615726 0.128091 0.128091 Al\n0.128091 0.615726 0.128091 Al\n0.128091 0.128091 0.615726 Al\n0.128091 0.128091 0.128091 Al\n0.750000 0.750000 0.750000 Al\n0.350777 0.883074 0.883074 O\n0.883074 0.350777 0.883074 O\n0.883074 0.883074 0.350777 O\n0.883074 0.883074 0.883074 O\n0.914965 0.361678 0.361678 O\n0.361678 0.914965 0.361678 O\n0.361678 0.361678 0.914965 O\n0.361678 0.361678 0.361678 O\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.4239497825223313,
"density_atomic": 0.10195916641526072,
"volume": 127.50202318302033,
"volume_molar": 5.906424083022551,
"formula_full": "Al5 O8",
"formula_reduced": "Al5O8",
"formula_anonymous": "A5B8",
"energy": -99.3059527,
"energy_per_atom": -7.638919438461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.8099527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.005000Z",
"spacegroup": 216
},
{
"id": "mp-1182893",
"created_at": "2022-09-04T14:48:20.845119Z",
"structure_string": "Al10 O16\n1.0\n2.802596 -4.854239 0.000000\n2.802596 4.854239 0.000000\n0.000000 0.000000 8.971693\nAl O\n10 16\ndirect\n0.838393 0.161607 0.869132 Al\n0.838393 0.676786 0.869132 Al\n0.323214 0.161607 0.869132 Al\n0.161607 0.838393 0.369132 Al\n0.161607 0.323214 0.369132 Al\n0.676786 0.838393 0.369132 Al\n0.333333 0.666667 0.648246 Al\n0.666667 0.333333 0.148246 Al\n0.666667 0.333333 0.557066 Al\n0.333333 0.666667 0.057066 Al\n0.000000 0.000000 0.471032 O\n0.000000 0.000000 0.971032 O\n0.487386 0.512614 0.499628 O\n0.487386 0.974771 0.499628 O\n0.025229 0.512614 0.499628 O\n0.512614 0.487386 0.999628 O\n0.512614 0.025229 0.999628 O\n0.974771 0.487386 0.999628 O\n0.659809 0.829904 0.758455 O\n0.170096 0.829904 0.758455 O\n0.170096 0.340191 0.758455 O\n0.340191 0.170096 0.258455 O\n0.829904 0.170096 0.258455 O\n0.829904 0.659809 0.258455 O\n0.666667 0.333333 0.760062 O\n0.333333 0.666667 0.260062 O\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.576748514629643,
"density_atomic": 0.10650924230553663,
"volume": 244.1102709698692,
"volume_molar": 5.654101587470361,
"formula_full": "Al10 O16",
"formula_reduced": "Al5O8",
"formula_anonymous": "A5B8",
"energy": -200.64213028,
"energy_per_atom": -7.717005010769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.65013028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0061308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.417000Z",
"spacegroup": 186
},
{
"id": "mp-1192984",
"created_at": "2022-09-04T14:42:02.622207Z",
"structure_string": "Al5 Re24\n1.0\n-4.813719 4.813719 4.813719\n4.813719 -4.813719 4.813719\n4.813719 4.813719 -4.813719\nAl Re\n5 24\ndirect\n0.000000 0.000000 0.000000 Al\n0.641006 0.000000 0.000000 Al\n0.000000 0.641006 0.000000 Al\n0.000000 0.000000 0.641006 Al\n0.358994 0.358994 0.358994 Al\n0.398531 0.680373 0.000000 Re\n0.718158 0.319627 0.319627 Re\n0.398531 0.000000 0.680373 Re\n0.680373 0.398531 0.000000 Re\n0.000000 0.398531 0.680373 Re\n0.319627 0.718158 0.319627 Re\n0.319627 0.319627 0.718158 Re\n0.000000 0.680373 0.398531 Re\n0.680373 0.000000 0.398531 Re\n0.601469 0.601469 0.281842 Re\n0.281842 0.601469 0.601469 Re\n0.601469 0.281842 0.601469 Re\n0.374914 0.191604 0.000000 Re\n0.183310 0.808396 0.808396 Re\n0.374914 0.000000 0.191604 Re\n0.191604 0.374914 0.000000 Re\n0.000000 0.374914 0.191604 Re\n0.808396 0.183310 0.808396 Re\n0.808396 0.808396 0.183310 Re\n0.000000 0.191604 0.374914 Re\n0.191604 0.000000 0.374914 Re\n0.625086 0.625086 0.816690 Re\n0.816690 0.625086 0.625086 Re\n0.625086 0.816690 0.625086 Re\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Al",
"Re"
],
"chemical_system": "Al-Re",
"density": 17.13446270784569,
"density_atomic": 0.06499737270315166,
"volume": 446.1718803996183,
"volume_molar": 9.265206437656504,
"formula_full": "Al5 Re24",
"formula_reduced": "Al5Re24",
"formula_anonymous": "A5B24",
"energy": -319.57021094,
"energy_per_atom": -11.019662446206896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.57021094,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0101838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.742000Z",
"spacegroup": 217
},
{
"id": "mp-1791",
"created_at": "2022-09-04T14:47:28.314072Z",
"structure_string": "Al20 Rh8\n1.0\n3.975580 -6.885907 0.000000\n3.975580 6.885907 0.000000\n0.000000 0.000000 7.904248\nAl Rh\n20 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.471191 0.942381 0.250000 Al\n0.528809 0.471191 0.750000 Al\n0.942381 0.471191 0.750000 Al\n0.057619 0.528809 0.250000 Al\n0.471191 0.528809 0.250000 Al\n0.528809 0.057619 0.750000 Al\n0.192812 0.385623 0.941997 Al\n0.807188 0.192812 0.441997 Al\n0.385623 0.192812 0.441997 Al\n0.614377 0.807188 0.941997 Al\n0.192812 0.807188 0.941997 Al\n0.807188 0.614377 0.058003 Al\n0.807188 0.192812 0.058003 Al\n0.807188 0.614377 0.441997 Al\n0.385623 0.192812 0.058003 Al\n0.614377 0.807188 0.558003 Al\n0.192812 0.385623 0.558003 Al\n0.192812 0.807188 0.558003 Al\n0.333333 0.666667 0.750000 Rh\n0.666667 0.333333 0.250000 Rh\n0.129750 0.259501 0.250000 Rh\n0.870250 0.129750 0.750000 Rh\n0.259501 0.129750 0.750000 Rh\n0.740499 0.870250 0.250000 Rh\n0.129750 0.870250 0.250000 Rh\n0.870250 0.740499 0.750000 Rh\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Al",
"Rh"
],
"chemical_system": "Al-Rh",
"density": 5.229411844362892,
"density_atomic": 0.06470023046476443,
"volume": 432.76507361513535,
"volume_molar": 9.307757819007525,
"formula_full": "Al20 Rh8",
"formula_reduced": "Al5Rh2",
"formula_anonymous": "A2B5",
"energy": -154.57431245,
"energy_per_atom": -5.520511158928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.57431245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002949,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:09.746000Z",
"spacegroup": 194
},
{
"id": "mp-1228158",
"created_at": "2022-09-04T14:40:29.101996Z",
"structure_string": "Al5 S8\n1.0\n0.000000 4.971947 4.971947\n4.971947 0.000000 4.971947\n4.971947 4.971947 0.000000\nAl S\n5 8\ndirect\n0.633303 0.633303 0.100091 Al\n0.633303 0.100091 0.633303 Al\n0.100091 0.633303 0.633303 Al\n0.633303 0.633303 0.633303 Al\n0.250000 0.250000 0.250000 Al\n0.870899 0.870899 0.387302 S\n0.870899 0.387302 0.870899 S\n0.387302 0.870899 0.870899 S\n0.870899 0.870899 0.870899 S\n0.383702 0.383702 0.848894 S\n0.383702 0.848894 0.383702 S\n0.848894 0.383702 0.383702 S\n0.383702 0.383702 0.383702 S\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"S"
],
"chemical_system": "Al-S",
"density": 2.644180989290091,
"density_atomic": 0.05288516761459952,
"volume": 245.8156149704858,
"volume_molar": 11.387201802755607,
"formula_full": "Al5 S8",
"formula_reduced": "Al5S8",
"formula_anonymous": "A5B8",
"energy": -68.11698592,
"energy_per_atom": -5.239768147692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.09298592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9618085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.569000Z",
"spacegroup": 216
},
{
"id": "mp-1214826",
"created_at": "2022-09-04T14:39:08.125185Z",
"structure_string": "Al5 Sb3 O16\n1.0\n5.822218 4.766315 0.000000\n-5.822218 4.766315 0.000000\n0.000000 0.086041 4.524643\nAl Sb O\n5 3 16\ndirect\n0.613294 0.864386 0.999270 Al\n0.386706 0.135614 0.000730 Al\n0.135614 0.386706 0.000730 Al\n0.864386 0.613294 0.999270 Al\n0.000000 0.000000 0.000000 Al\n0.769231 0.230769 0.500000 Sb\n0.230769 0.769231 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.410291 0.918153 0.211065 O\n0.589709 0.081847 0.788935 O\n0.081847 0.589709 0.788935 O\n0.918153 0.410291 0.211065 O\n0.790230 0.025280 0.244318 O\n0.209770 0.974720 0.755682 O\n0.974720 0.209770 0.755682 O\n0.025280 0.790230 0.244318 O\n0.830228 0.830228 0.818519 O\n0.169772 0.169772 0.181481 O\n0.541909 0.277688 0.286673 O\n0.458091 0.722312 0.713327 O\n0.722312 0.458091 0.713327 O\n0.277688 0.541909 0.286673 O\n0.651600 0.651600 0.199755 O\n0.348400 0.348400 0.800245 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Al",
"Sb",
"O"
],
"chemical_system": "Al-O-Sb",
"density": 5.00020340062613,
"density_atomic": 0.09557091059798452,
"volume": 251.12243725452305,
"volume_molar": 6.301227771420856,
"formula_full": "Al5 Sb3 O16",
"formula_reduced": "Al5Sb3O16",
"formula_anonymous": "A3B5C16",
"energy": -171.65612059,
"energy_per_atom": -7.152338357916666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.66412059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0000896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.922000Z",
"spacegroup": 12
},
{
"id": "mp-1228165",
"created_at": "2022-09-04T14:41:33.889360Z",
"structure_string": "Al5 Se8\n1.0\n0.000000 5.265895 5.265895\n5.265895 0.000000 5.265895\n5.265895 5.265895 0.000000\nAl Se\n5 8\ndirect\n0.884972 0.884972 0.345085 Al\n0.884972 0.345085 0.884972 Al\n0.345085 0.884972 0.884972 Al\n0.884972 0.884972 0.884972 Al\n0.500000 0.500000 0.500000 Al\n0.123141 0.123141 0.630578 Se\n0.123141 0.630578 0.123141 Se\n0.630578 0.123141 0.123141 Se\n0.123141 0.123141 0.123141 Se\n0.634151 0.634151 0.097546 Se\n0.634151 0.097546 0.634151 Se\n0.097546 0.634151 0.634151 Se\n0.634151 0.634151 0.634151 Se\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Al",
"Se"
],
"chemical_system": "Al-Se",
"density": 4.358774072943756,
"density_atomic": 0.044514015335998934,
"volume": 292.0428521640637,
"volume_molar": 13.528639720645094,
"formula_full": "Al5 Se8",
"formula_reduced": "Al5Se8",
"formula_anonymous": "A5B8",
"energy": -60.17621232,
"energy_per_atom": -4.628939409230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.40021232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2957126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.224000Z",
"spacegroup": 216
},
{
"id": "mp-30337",
"created_at": "2022-09-04T14:40:58.223076Z",
"structure_string": "Al10 W2\n1.0\n2.457687 -4.256839 0.000000\n2.457687 4.256839 0.000000\n0.000000 0.000000 8.875329\nAl W\n10 2\ndirect\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.337519 0.337519 0.000000 Al\n0.000000 0.337519 0.500000 Al\n0.337519 0.000000 0.500000 Al\n0.662481 0.000000 0.000000 Al\n0.000000 0.662481 0.000000 Al\n0.662481 0.662481 0.500000 Al\n0.333333 0.666667 0.250000 W\n0.666667 0.333333 0.750000 W\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Al",
"W"
],
"chemical_system": "Al-W",
"density": 5.7003023224785085,
"density_atomic": 0.06461792268855765,
"volume": 185.70699119866512,
"volume_molar": 9.319613675953688,
"formula_full": "Al10 W2",
"formula_reduced": "Al5W",
"formula_anonymous": "AB5",
"energy": -65.30122064,
"energy_per_atom": -5.441768386666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.30122064,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006569,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.081000Z",
"spacegroup": 182
},
{
"id": "mp-1245348",
"created_at": "2022-09-04T14:42:50.647769Z",
"structure_string": "Al40 W8 N56\n1.0\n11.178886 0.000000 0.000000\n0.000000 21.165825 0.000000\n0.000000 0.000000 5.250903\nAl W N\n40 8 56\ndirect\n0.579421 0.805508 0.811098 Al\n0.420579 0.194492 0.311098 Al\n0.920579 0.305508 0.311098 Al\n0.079421 0.694492 0.811098 Al\n0.149598 0.658474 0.245279 Al\n0.850402 0.341526 0.745279 Al\n0.350402 0.158474 0.745279 Al\n0.649598 0.841526 0.245279 Al\n0.877326 0.789641 0.954588 Al\n0.122674 0.210359 0.454588 Al\n0.622674 0.289641 0.454588 Al\n0.377326 0.710359 0.954588 Al\n0.345832 0.775555 0.465460 Al\n0.654168 0.224445 0.965460 Al\n0.154168 0.275555 0.965460 Al\n0.845832 0.724445 0.465460 Al\n0.051354 0.975181 0.485930 Al\n0.948646 0.024819 0.985930 Al\n0.448646 0.475181 0.985930 Al\n0.551354 0.524819 0.485930 Al\n0.502022 0.045249 0.462582 Al\n0.497978 0.954751 0.962582 Al\n0.997978 0.545249 0.962582 Al\n0.002022 0.454751 0.462582 Al\n0.656173 0.147451 0.468204 Al\n0.343827 0.852549 0.968204 Al\n0.843827 0.647451 0.968204 Al\n0.156173 0.352549 0.468204 Al\n0.682766 0.063956 0.942615 Al\n0.317234 0.936044 0.442615 Al\n0.817234 0.563956 0.442615 Al\n0.182766 0.436044 0.942615 Al\n0.938428 0.105855 0.463389 Al\n0.061572 0.894145 0.963389 Al\n0.561572 0.605855 0.963389 Al\n0.438428 0.394145 0.463389 Al\n0.887716 0.864064 0.446828 Al\n0.112284 0.135936 0.946828 Al\n0.612284 0.364064 0.946828 Al\n0.387716 0.635936 0.446828 Al\n0.747386 0.991761 0.504671 W\n0.252614 0.008239 0.004671 W\n0.752614 0.491761 0.004671 W\n0.247386 0.508239 0.504671 W\n0.111830 0.819992 0.504680 W\n0.888170 0.180008 0.004680 W\n0.388170 0.319992 0.004680 W\n0.611830 0.680008 0.504680 W\n0.741155 0.907114 0.410885 N\n0.258845 0.092886 0.910885 N\n0.758845 0.407114 0.910885 N\n0.241155 0.592886 0.410885 N\n0.719451 0.802105 0.981552 N\n0.280549 0.197895 0.481552 N\n0.780549 0.302105 0.481552 N\n0.219451 0.697895 0.981552 N\n0.916142 0.020586 0.349322 N\n0.083858 0.979414 0.849322 N\n0.583858 0.520586 0.849322 N\n0.416142 0.479414 0.349322 N\n0.480781 0.128177 0.554606 N\n0.519219 0.871823 0.054606 N\n0.019219 0.628177 0.054606 N\n0.980781 0.371823 0.554606 N\n0.955836 0.851228 0.758037 N\n0.044164 0.148772 0.258037 N\n0.544164 0.351228 0.258037 N\n0.455836 0.648772 0.758037 N\n0.414168 0.785805 0.779447 N\n0.585832 0.214195 0.279447 N\n0.085832 0.285805 0.279447 N\n0.914168 0.714195 0.779447 N\n0.279803 0.850743 0.322730 N\n0.720197 0.149257 0.822730 N\n0.220197 0.350743 0.822730 N\n0.779803 0.649257 0.322730 N\n0.147142 0.731688 0.486363 N\n0.852858 0.268312 0.986363 N\n0.352858 0.231688 0.986363 N\n0.647142 0.768312 0.486363 N\n0.582914 0.008252 0.739785 N\n0.417086 0.991748 0.239785 N\n0.917086 0.508252 0.239785 N\n0.082914 0.491748 0.739785 N\n0.340464 0.943434 0.799252 N\n0.659536 0.056566 0.299252 N\n0.159536 0.443434 0.299252 N\n0.840464 0.556566 0.799252 N\n0.032851 0.897678 0.314803 N\n0.967149 0.102322 0.814803 N\n0.467149 0.397678 0.814803 N\n0.532851 0.602322 0.314803 N\n0.817430 0.155080 0.309657 N\n0.182570 0.844920 0.809657 N\n0.682570 0.655080 0.809657 N\n0.317430 0.344920 0.309657 N\n0.806649 0.005169 0.828550 N\n0.193351 0.994831 0.328550 N\n0.693351 0.505169 0.328550 N\n0.306649 0.494831 0.828550 N\n0.927753 0.786768 0.299416 N\n0.072247 0.213232 0.799416 N\n0.572247 0.286768 0.799416 N\n0.427753 0.713232 0.299416 N\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Al",
"W",
"N"
],
"chemical_system": "Al-N-W",
"density": 4.456495135053634,
"density_atomic": 0.08370773972941037,
"volume": 1242.417969188816,
"volume_molar": 7.194246051161916,
"formula_full": "Al40 W8 N56",
"formula_reduced": "Al5WN7",
"formula_anonymous": "AB5C7",
"energy": -822.1243595,
"energy_per_atom": -7.90504191826923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.9083595,
"band_gap": 0.8914,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.768000Z",
"spacegroup": 33
}
]
}